N-methyl-2-pyrrolidone   Click here for help

GtoPdb Ligand ID: 9520

Abbreviated name: NMP
Synonyms: N-methyl-pyrrolidone
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: NMP is a common solvent and drug vehicle. More recently it has been identified as a candidate bromodomain ligand with antineoplastic and immunomodulatory activity [1]. Mechanistically it appears to be a low-affinity, broad-spectrum acetyllysine mimetic, but with apparent comparable ligand efficiency to that of larger rationally developed compounds such as (+)-JQ1 because of its very low molecular weight.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 20.31
Molecular weight 99.07
XLogP -0.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCCN1C
Isomeric SMILES O=C1CCCN1C
InChI InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
InChI Key SECXISVLQFMRJM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-methylpyrrolidin-2-one
Synonyms Click here for help
N-methyl-pyrrolidone
Database Links Click here for help
BindingDB Ligand 50353587
GtoPdb PubChem SID 336446906
PubChem CID 13387
RCSB PDB Ligand MB3
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